5-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C22H16F3N5O4 — CID 19449406

IUPAC5-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(C(F)(F)F)n2nc(C(=O)Nc3cc(Oc4ccccc4C)cc([N+](=O)[O-])c3)cc2n1
InChIInChI=1S/C22H16F3N5O4/c1-12-5-3-4-6-18(12)34-16-9-14(8-15(10-16)30(32)33)27-21(31)17-11-20-26-13(2)7-19(22(23,24)25)29(20)28-17/h3-11H,1-2H3,(H,27,31)
InChIKeyXDTSEPAUGIJMFU-UHFFFAOYSA-N
MW471.40 g/mol
LogP5.32
Rot. Bonds5

About 5-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

5-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19449406) has the molecular formula C22H16F3N5O4 and a molecular weight of 471.40 g/mol. Its IUPAC name is 5-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID19449406
Molecular FormulaC22H16F3N5O4
Molecular Weight471.40 g/mol
Exact Mass471.12
IUPAC Name5-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(C(F)(F)F)n2nc(C(=O)Nc3cc(Oc4ccccc4C)cc([N+](=O)[O-])c3)cc2n1
InChIInChI=1S/C22H16F3N5O4/c1-12-5-3-4-6-18(12)34-16-9-14(8-15(10-16)30(32)33)27-21(31)17-11-20-26-13(2)7-19(22(23,24)25)29(20)28-17/h3-11H,1-2H3,(H,27,31)
InChIKeyXDTSEPAUGIJMFU-UHFFFAOYSA-N
XLogP5.32
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.40
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19449429
5-(4-fluorophenyl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19453414
7-[chloro(difluoro)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19458091
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19455886
5-methyl-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19455850
N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19455854
N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19455847
5-tert-butyl-N-[3-(4-chlorophenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19466281
5-(4-fluorophenyl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19451804
N-[3,5-bis(2-methylphenoxy)phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3107087
4-chloro-1-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481619
N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19453667

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19449406) is 5-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1cc(C(F)(F)F)n2nc(C(=O)Nc3cc(Oc4ccccc4C)cc([N+](=O)[O-])c3)cc2n1.
What is the InChIKey of 5-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is XDTSEPAUGIJMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O4/c1-12-5-3-4-6-18(12)34-16-9-14(8-15(10-16)30(32)33)27-21(31)17-11-20-26-13(2)7-19(22(23,24)25)29(20)28-17/h3-11H,1-2H3,(H,27,31).
What are the key properties of 5-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
5-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 471.40 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19449406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).